CID 658411

312310-00-2

Structural Information

Molecular Formula
C18H18N4O3
SMILES
CC1=CC(=NC(=N1)N2C(=CC(=N2)C)C)OC3=CC=C(C=C3)C(=O)OC
InChI
InChI=1S/C18H18N4O3/c1-11-10-16(20-18(19-11)22-13(3)9-12(2)21-22)25-15-7-5-14(6-8-15)17(23)24-4/h5-10H,1-4H3
InChIKey
NEXDZDGKLFECPR-UHFFFAOYSA-N
Compound name
methyl 4-[2-(3,5-dimethylpyrazol-1-yl)-6-methylpyrimidin-4-yl]oxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

338.13788 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.14516 180.2
[M+Na]+ 361.12710 190.4
[M-H]- 337.13060 186.0
[M+NH4]+ 356.17170 190.2
[M+K]+ 377.10104 185.8
[M+H-H2O]+ 321.13514 169.1
[M+HCOO]- 383.13608 199.5
[M+CH3COO]- 397.15173 212.1
[M+Na-2H]- 359.11255 180.9
[M]+ 338.13733 185.4
[M]- 338.13843 185.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.